What is Molecular Dynamics ? Biophysics Application Project
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Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA)
Human serum albumin (HSA) is the most abundant protein in the blood plasma. Molecular dynamics simulations of subdomain IIA of HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by the ligand binding. To estimate the binding affinity of SAL molecule to subdomains IB and IIA in HSA protein, binding free energies were calculated using the Molecu...
متن کاملStudies of Interaction between Propranolol and Human Serum Albumin in the Presence of DMMP by Molecular Spectroscopy and Molecular Dynamics Simulation
The interaction between propranolol (PROP) and human serum albumin (HSA) was studied in the presence of dimethyl methylphosphonate (DMMP). DMMP is usually considered as a simulant for chemical warfare agents (CWAs). For this purpose fluorescence quenching, resonance light scattering (RLS), synchronous, three-dimensional fluorescence spectroscopy and molecular dynamics (MD) simulation were emplo...
متن کاملA molecular dynamics simulation of water transport through C and SiC nanotubes: Application for desalination
In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that a similar volume of fluid is investigated ...
متن کاملA molecular dynamics simulation of water transport through C and SiC nanotubes: Application for desalination
In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that a similar volume of fluid is investigated ...
متن کاملIsothermal Titration Calorimetry and Molecular Dynamics Simulation Studies on the Binding of Indometacin with Human Serum Albumin
Human serum albumin (HSA) is the most abundant protein in the blood plasma. Drug binding to HSA is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. In this study, isothermal titration calorimetry and molecular dynamics simulation of HSA and its complex with indometacin (IM) were performed to investigate thermodynamics parameters and th...
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تاریخ انتشار 2011